Polythiazide (Predicted)

Basic Info

FADB-China IDP2708
Molecular NamePolythiazide
Basis for prediction Althiazide
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5867
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8677
Similarity (based on MCS)0.8077
2D StructureNo image
SMILESCN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB-0.5727
Human Intestinal AbsorptionHIA+0.9884
Caco-2 PermeabilityCaco2-0.6601
P-glycoprotein SubstrateSubstrate0.6985
P-glycoprotein InhibitorNon-inhibitor0.7714
Non-inhibitor0.8974
Renal Organic Cation TransporterNon-inhibitor0.7760
Distribution
Subcellular localizationLysosome0.6638
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6019
CYP450 2D6 SubstrateNon-substrate0.8108
CYP450 3A4 SubstrateNon-substrate0.5091
CYP450 1A2 InhibitorNon-inhibitor0.7786
CYP450 2C9 InhibitorNon-inhibitor0.5713
CYP450 2D6 InhibitorNon-inhibitor0.8479
CYP450 2C19 InhibitorNon-inhibitor0.7738
CYP450 3A4 InhibitorInhibitor0.6198
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6625
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8884
Non-inhibitor0.8734
AMES ToxicityNon AMES toxic0.9133
CarcinogensNon-carcinogens0.8224
Fish ToxicityHigh FHMT0.7920
Tetrahymena Pyriformis ToxicityHigh TPT0.8255
Honey Bee ToxicityLow HBT0.8050
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityI0.8320
Carcinogenicity (Three-class)Non-required0.6143

ADMET -- Regression

Model Value Unit
Aqueous solubility-3.4936LogS
Caco-2 Permeability0.0834LogPapp, cm/s
Rat Acute Toxicity3.3534LD50, mol/kg
Fish Toxicity1.6064pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.4893pIGC50, ug/L

References

TitleData Sources
Source DrugBank, ToxCast & Tox21 Chemicals
PubChem LinkURL Link